This document and/or software is (c) TimN, 2011-2012
Version 0.2 (Revision 08.03.2012) Free for non-commercial use
nwRun is a graphical user interface (GUI) to run NwChem. Its desing is similar
to another famous quantum-chemical software package to make it even more easy to use.
The main motivation to create nwRun was to make it possible simultanious output of
NwChem results to screen and into the .out file on disk.
In addition, nwRun allows you to use graphical interface to pick an input (.nw) file
for the job and to save output (.out) file to a specified folder.
nwRun.zip contains 3 files:
nwRun.exe - main executable,
nwRun.ini - settings file,
prepare.bat - preparation script for NwChem tasks.
The nwRun.ini settings file has single section (named nwRun) with two just two keys:
Prepare = FullPathToFile - full file name of the 'preparation script'
Run = FullPathToNwchemExe - full file name of nwchem.exe
The 'preparation script' (as one in prepare.bat file) is optional. It is ran before
executing NwChem and it is reasonable to use it for creating perm and tmp directories,
delete temporary files from the previous run of the task etc.
Input file name without extension is passed to preparation script as its single
parameter, while Input file name with extension is passed as a single parameter
in double quotes to nwchem executable.
How to install
Just download nwRun.zip, unpack it and edit extracted nwRun.ini
file to set there:
Prepare = full path to file prepare.bat
Run = full path to file nwchem.exe
NWCHEM_BASIS_LIBRARY = full path to the folder containing NwChem basis set description files
(these files may be taken from /src/basis/libraries folder of original NeChem distibution
or from the archive)
NOTE: the path MUST end with the slash (otherwise NwChem will understand it as the name of file, but
not the folder)
P.S. nwRun can also be used to run any other application with console output when
it is needed to duplicate application's output to file along with displaying it
Version 0.2 (08.03.2012; current)
* environment variables passing to nwchem.exe is now supported (just use Environment section of
nwRun.ini file to set environment variables)
This feature is very useful to specify basis set library path
(Thanks Mr. Mohammad Jane Alam for his feedback!)
Version 0.1 (01.10.2011)
* Basic stable release
Your comments are welcomed: tim_mail (AT) ukr (DOT) netBack to main page